N-(2-aminoethyl)-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide

C12H18IN5O2 — CID 136978014

IUPACN-(2-aminoethyl)-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide
SMILESNCCNC(=O)C1CCCN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C12H18IN5O2/c13-9-10(16-7-17-12(9)20)18-5-1-2-8(6-18)11(19)15-4-3-14/h7-8H,1-6,14H2,(H,15,19)(H,16,17,20)
InChIKeyYHQINHTXCFFHIR-UHFFFAOYSA-N
MW391.21 g/mol
LogP-0.33
Rot. Bonds4

About N-(2-aminoethyl)-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide

N-(2-aminoethyl)-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide (PubChem CID 136978014) has the molecular formula C12H18IN5O2 and a molecular weight of 391.21 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide
PubChem CID136978014
Molecular FormulaC12H18IN5O2
Molecular Weight391.21 g/mol
Exact Mass391.05
IUPAC NameN-(2-aminoethyl)-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide
SMILESNCCNC(=O)C1CCCN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C12H18IN5O2/c13-9-10(16-7-17-12(9)20)18-5-1-2-8(6-18)11(19)15-4-3-14/h7-8H,1-6,14H2,(H,15,19)(H,16,17,20)
InChIKeyYHQINHTXCFFHIR-UHFFFAOYSA-N
XLogP-0.33
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687960
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-N-methylpiperidine-3-carboxamide
CID 136687972
N-methyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide
CID 136687975
1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-N-methylpiperidine-3-carboxamide
CID 136689238
N-[[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]methyl]acetamide
CID 136792775
4-[ethyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136805349
5-iodo-4-[piperidin-3-ylmethyl(propyl)amino]-1H-pyrimidin-6-one
CID 136805369
5-iodo-4-[2-(4-methylpiperidin-1-yl)ethylamino]-1H-pyrimidin-6-one
CID 136954306
5-iodo-4-[(1-methylpiperidin-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136956376
5-iodo-4-[(6-oxopiperidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136956637
5-iodo-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136956744
5-iodo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-pyrimidin-6-one
CID 136957138

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide (CID 136978014) is N-(2-aminoethyl)-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide is NCCNC(=O)C1CCCN(c2nc[nH]c(=O)c2I)C1.
What is the InChIKey of N-(2-aminoethyl)-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide?
The InChIKey is YHQINHTXCFFHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN5O2/c13-9-10(16-7-17-12(9)20)18-5-1-2-8(6-18)11(19)15-4-3-14/h7-8H,1-6,14H2,(H,15,19)(H,16,17,20).
What are the key properties of N-(2-aminoethyl)-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide?
N-(2-aminoethyl)-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide has a molecular weight of 391.21 g/mol, XLogP of -0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 136978014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).